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  • Solvation Effects on Molecules and Biomolecules : Computational Methods and Applications
    Solvation Effects on Molecules and Biomolecules : Computational Methods and Applications

    The incessant development of quantum chemistry since the appearance of the Schrodinger ¨ equation has turned this area into a respectable branch of science with unprecedented capabilities.It is now a well-recognized eld of research with pred- tive power that is an important component in physical–chemical laboratories.Very important developments were conducted in the early days by bright theoretical s- entists that were ready to absorb the incredible and unpredicted computer revolution which was only just beginning.Isolated medium-size molecular systems can now be accurately studied theoretically by quantum chemical methods.However, it was also long recognized that all biomolecular phenomena necessary to obtain and sustain living systems take place in solution, as well as the vast majority of chemical p- cesses.Indeed solvent and liquid systems are germane in chemistry experiments.In physics, aconstant concern isthedescription of theroleplayed by theenvironment in modifying the properties of the system as compared to the isolated situation.Hence, the importance of studying atoms, molecules and biomolecules in the solvent en- ronment can hardly be denied.The quantum chemical studies of molecular systems affected by the interaction with a solvent had its own turning point before the end of the 1970s, when some pioneering work was done, including the dielectric pr- erties of the medium in an effective nonlinear Hamiltonian.This naturally led to the development of the so-called continuum models that are important and now popular.Continuum models can be implemented from the simplest to the most sophisticated quantum chemical methods.

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  • The Kirkwood-Buff Theory of Solutions : With Selected Applications to Solvation and Proteins
    The Kirkwood-Buff Theory of Solutions : With Selected Applications to Solvation and Proteins

    The Kirkwood-Buff Theory of Solutions: With Selected Applications to Solvation and Proteins presents the Kirkwood-Buff (KB) Theory of solution in a simple and didactic manner, making it understandable to those with minimal background in thermodynamics.Aside from the fact that the KB Theory may be the most important and useful theory of solutions, it is also the most general theory that can be applied to all possible solutions, including aqueous solutions of proteins and nucleic acids.Introductory chapters give readers grounding in the necessary chemical thermodynamics and statistical mechanics, but then move to a systematic derivation of Kirkwood-Buff theory and its inversion. Originally published in 1951, the KB theory was dormant for over 20 years.It became extremely useful after the publication of the "Inversion of the KB theory" by the author Arieh Ben-Naim in 1978.The book explains all necessary concepts in statistical mechanics featured in the theory in a simple and intuitive way.Researchers will find the theory useful in solving any problem in mixtures or solutions in any phase.Some examples of applications of the KB theory, to water, aqueous solutions, protein folding, and self-association of proteins, are provided in the book.

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